论文部分内容阅读
采用相干势近似（CPA）和Einstein-Schrieffer化学吸附理论计算了H原子在AuxAg1-x合金表面上的化学吸附能．计算结果表明，化学吸附能△E随着Au体浓度Xb的增加而减小；Ag在清洁合金表面的偏析导致化学吸附能△E增加；化学吸附诱导表面偏析的影响在化学吸附中不能被忽略，化学吸附能随H原子覆盖度θ的增大而减小．
The chemisorption energy of H atom on the surface of AuxAg1-x alloy was calculated by coherent potential approximation (CPA) and Einstein-Schrieffer chemisorption theory. The results show that the chemical adsorption energy ΔE decreases with the increase of the Xb concentration of Au. The segregation of Ag on the clean alloy surface leads to the increase of chemical adsorption △ E. The influence of chemical adsorption induced surface segregation can not be neglected in chemical adsorption , Chemical adsorption can be reduced with the increase of H atom coverage θ.